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NCID-ZINC05208240

 MMsINC code: MMs02448922
Type: Neutral
Formula: C10H18NO2+
SMILES:   OC1C2[N+](CC1)(CC=C2CO)CC
InChI:   InChI=1/C10H18NO2/c1-2-11-5-3-8(7-12)10(11)9(13)4-6-11/h3,9-10,12-13H,2,4-7H2,1H3/q+1/t9-,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=52.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.259 g/mol  logS: -0.29504  SlogP: -0.1114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235759  Sterimol/B1: 2.30555  Sterimol/B2: 3.22789  Sterimol/B3: 3.50345
  Sterimol/B4: 6.15949  Sterimol/L: 10.7465 
 
 Surface and Volume Properties
  Accessible surface: 377.728  Positive charged surface: 314.277  Negative charged surface: 63.4512  Volume: 188.75
  Hydrophobic surface: 233.448  Hydrophilic surface: 144.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.